tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C22H26ClN3O4S — CID 123306209

IUPACtert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C3=CC(c4c(O)cccc4Cl)ON3)cs2)CC1
InChIInChI=1S/C22H26ClN3O4S/c1-22(2,3)29-21(28)26-9-7-13(8-10-26)20-24-16(12-31-20)15-11-18(30-25-15)19-14(23)5-4-6-17(19)27/h4-6,11-13,18,25,27H,7-10H2,1-3H3
InChIKeyQJMBEGJPEBRHFS-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 123306209) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID123306209
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Nametert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C3=CC(c4c(O)cccc4Cl)ON3)cs2)CC1
InChIInChI=1S/C22H26ClN3O4S/c1-22(2,3)29-21(28)26-9-7-13(8-10-26)20-24-16(12-31-20)15-11-18(30-25-15)19-14(23)5-4-6-17(19)27/h4-6,11-13,18,25,27H,7-10H2,1-3H3
InChIKeyQJMBEGJPEBRHFS-UHFFFAOYSA-N
XLogP5.23
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-[5-[2-(methanesulfonamido)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 123973691
tert-butyl 4-[4-[5-(2-chloro-6-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164884115
phenyl 4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 123803499
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
tert-butyl 4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164532426
tert-butyl 4-[4-[5-(bromomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66749987
N-phenyl-4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 123420182
tert-butyl 4-[4-[5-(2-hydroxy-4,5-dimethylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 86729666
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66584972
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 123306209) is tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(C3=CC(c4c(O)cccc4Cl)ON3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is QJMBEGJPEBRHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-22(2,3)29-21(28)26-9-7-13(8-10-26)20-24-16(12-31-20)15-11-18(30-25-15)19-14(23)5-4-6-17(19)27/h4-6,11-13,18,25,27H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 463.99 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(2-chloro-6-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123306209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).